Related papers: A density functional study of lithium bulk and sur…

Combining classical electrodynamics and density functional theory (DFT) calculations, we develop a general and rigorous theoretical framework that describes the energetics of metal surfaces under high electric fields. We show that the…

Ultra-fast electronic phenomena originating from finite temperature, such as nonlinear optical excitation, can be simulated with high fidelity via real-time time dependent density functional theory (rt-TDDFT) calculations with hybrid…

We present a comprehensive computational study on the properties of face-centered cubic and hexagonal chalcogenide Ge2Sb2Te5. We calculate the electronic structure using density functional theory (DFT); the obtained density of states (DOS)…

In order to obtain a reasonably accurate and easily implemented approach to many-electron calculations, we will develop a new Density Functional Theory (DFT). Specifically, we derive an approximation to electron density, the first term of…

The density functional theory (DFT) approximations that are the most accurate for the calculation of band gap of bulk materials are hybrid functionals like HSE06, the MBJ potential, and the GLLB-SC potential. More recently, generalized…

We present a general multi-component density functional theory in which electrons and nuclei are treated completely quantum mechanically, without the use of a Born-Oppenheimer approximation. The two fundamental quantities in terms of which…

While ab initio many-body techniques have been able to successfully describe the properties of light and intermediate mass nuclei based on chiral effective field theory interactions, neutron-rich nuclei still remain out of reach for these…

We study a two-dimensional electron system in a magnetic field with a fermion hardcore interaction and without disorder. Projecting the Hamiltonian onto the n-th Landau level, we show that the Hartree-Fock theory is exact in the limit n…

Energy functionals serve as the basis for different models and methods in quantum and classical many-particle physics. Arguably, one of the most successful and widely used approaches in material science at both ambient and extreme…

We perform the analysis of predictions of a classical density functional theory for associating fluids with different association strength concerned with wetting of solid surfaces. The four associating sites water-like models with…

We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled…

In the present paper, hcp Re was investigated in terms of its structural, elastic, mechanical and thermodynamic properties using density-functional theory (DFT). The local density approximation was employed for the exchange-correlation…

Density functional theory (DFT), one of the most widely utilized methods available to computational chemistry, fails to describe systems with statically correlated electrons. To address this shortcoming, in previous work we transformed DFT…

In order to investigate the nature of the phase transition, we study the finite temperature effective potential for the $\lambda \Phi^4$ theory in the Hartree-Fock approximation, which sums up all the daisy and superdaisy diagrams.

The journey of theoretical study on semiconductors is reviewed in a non-conventional way. We have started with the basic introduction of Hartree-Fock method and introduce the fundamentals of Density Functional Theory (DFT). From the oldest…

It is known for quite some time that approximate density functional (ADF) theories fail disastrously when describing the dis-sociative symmetric radical cations R2+. Considering this dissociation limit, previous work has shown that…

The formally exact framework of equilibrium Density Functional Theory (DFT) is capable of simultaneously and consistently describing thermodynamic and structural properties of interacting many-body systems in arbitrary external potentials.…

Computational modeling of titanium dioxide nanoparticles of realistic size is extremely relevant for the direct comparison with experiments but it is also a rather demanding task. We have recently worked on a multistep/scale procedure to…

The structural property of liquid cesium is investigated in the temperature range 900 K to 1900 K by application of semiempirical effective Lennard-Jones (8.5-4) pair potential function and employing Gillan s algorithm to solve…

Using the optimized effective potential method in conjunction with the semi-analytical approximation due to Krieger, Li and Iafrate, we have performed fully self-consistent exact exchange-only density-functional calculations for diatomic…